mirror of https://github.com/abinit/abinit.git
824 lines
44 KiB
Plaintext
824 lines
44 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h13 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t62/t62.abi
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- output file -> t62.abo
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- root for input files -> t62i
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- root for output files -> t62o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 4.633 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 1 ionmov = 0 iscf = 17 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 171 nfft = 4096 nkpt = 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 4.633 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
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amu 2.69815390E+01
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ecut 1.00000000E+01 Hartree
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enunit 2
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- fftalg 512
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intxc 1
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ixc 7
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jdtset 1 2
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kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
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1.00000000E+00 2.00000000E+00 2.00000000E+00
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kptnrm 4.00000000E+00
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kptopt 0
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P mkmem 2
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natom 1
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nband 4
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ndtset 2
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ngfft 16 16 16
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ngfftdg 20 20 20
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nkpt 2
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nline 3
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nstep 10
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nsym 24
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ntypat 1
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occ 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occopt 4
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pawecutdg 1.50000000E+01 Hartree
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pawmixdg 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
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-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
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0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
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0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
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-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
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1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
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0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
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tolwfr 1.00000000E-16
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tsmear 5.00000000E-02 Hartree
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typat 1
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usexcnhat1 -1
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usexcnhat2 1
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useylm 1
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wtk 0.25000 0.75000
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znucl 13.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
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cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
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electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
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R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
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R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
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Unit cell volume ucvol= 1.0974400E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
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Pseudopotential format is: paw10
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basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 1 0 1 2
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Spheres core radius: rc_sph= 2.05000000
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1 radial meshes are used:
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- mesh 1: r(i)=-AA*i/(NN-i)), n=size= 450 , AA= 0.40000 NN= 450.00
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Shapefunction is EXP type: shapef(r)=exp(-(r/sigma)**lambda)
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with sigma= 0.648 and lambda= 2
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Radius for shape functions = 2.05000000
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mmax= 450
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 442 to avoid numerical noise.
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Local potential is in "Vbare" format...
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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3.91269288E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
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tolerances: {tolwfr: 1.00E-16, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -2.1291379402575 -2.129E+00 2.421E-02 9.444E-02
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ETOT 2 -2.1298588401685 -7.209E-04 3.689E-05 1.319E-02
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ETOT 3 -2.1297976983747 6.114E-05 8.486E-06 4.537E-04
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ETOT 4 -2.1297910805770 6.618E-06 1.554E-07 1.616E-05
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ETOT 5 -2.1297910864309 -5.854E-09 5.336E-08 9.410E-08
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ETOT 6 -2.1297910890530 -2.622E-09 9.956E-10 5.306E-10
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ETOT 7 -2.1297910888995 1.535E-10 3.323E-10 2.741E-11
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ETOT 8 -2.1297910888999 -3.988E-13 6.467E-12 2.065E-12
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ETOT 9 -2.1297910888999 -1.465E-14 2.136E-12 2.312E-13
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ETOT 10 -2.1297910889000 -3.864E-14 4.222E-14 1.801E-15
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -5.88407773E-06 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -5.88407773E-06 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -5.88407773E-06 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 10 was not enough SCF cycles to converge;
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maximum residual= 4.222E-14 exceeds tolwfr= 1.000E-16
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 3.8000000, 3.8000000, ]
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- [ 3.8000000, 0.0000000, 3.8000000, ]
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- [ 3.8000000, 3.8000000, 0.0000000, ]
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lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.0974400E+02
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convergence: {deltae: -3.864E-14, res2: 1.801E-15, residm: 4.222E-14, diffor: null, }
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etotal : -2.12979109E+00
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entropy : 0.00000000E+00
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fermie : 1.57362828E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -5.88407773E-06, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -5.88407773E-06, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -5.88407773E-06, ]
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pressure_GPa: 1.7312E-01
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.05000 1.00728560
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = -0.059995840527112
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Compensation charge over fine fft grid = -0.060000480965127
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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0.17816 0.00000 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.03244 0.00000 0.00000 0.00000 -0.00521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.03244 0.00000 0.00000 0.00000 -0.00521 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.03244 0.00000 0.00000 0.00000 -0.00521 0.00000 0.00000 0.00000 0.00000 ...
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-0.00754 0.00000 0.00000 0.00000 -0.45345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 -0.00521 0.00000 0.00000 0.00000 -0.05519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.00521 0.00000 0.00000 0.00000 -0.05519 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.00521 0.00000 0.00000 0.00000 -0.05519 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06799 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06799 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06800 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06799 ...
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... only 12 components have been written...
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Total pseudopotential strength Dij (eV):
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4.84794 0.00000 0.00000 0.00000 -0.20517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.88282 0.00000 0.00000 0.00000 -0.14185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.88282 0.00000 0.00000 0.00000 -0.14185 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.88282 0.00000 0.00000 0.00000 -0.14185 0.00000 0.00000 0.00000 0.00000 ...
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-0.20517 0.00000 0.00000 0.00000 -12.33910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 -0.14185 0.00000 0.00000 0.00000 -1.50177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.14185 0.00000 0.00000 0.00000 -1.50177 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.14185 0.00000 0.00000 0.00000 -1.50177 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.85002 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.85002 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.85025 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.85002 ...
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... only 12 components have been written...
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Augmentation waves occupancies Rhoij:
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1.36444 0.00000 0.00000 0.00000 -0.02213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.74970 0.00000 0.00000 0.00000 -0.02748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.74970 0.00000 0.00000 0.00000 -0.02748 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.74970 0.00000 0.00000 0.00000 -0.02748 0.00000 0.00000 0.00000 0.00000 ...
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-0.02213 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 -0.02748 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.02748 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.02748 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03426 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03426 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01393 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03426 ...
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... only 12 components have been written...
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 53.202E-16; max= 42.219E-15
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reduced coordinates (array xred) for 1 atoms
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0.000000000000 0.000000000000 0.000000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
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= 4.021746785284 4.021746785284 4.021746785284 angstroms
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prteigrs : about to open file t62o_DS1_EIG
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Fermi (or HOMO) energy (hartree) = 0.15736 Average Vxc (hartree)= -0.36068
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Eigenvalues (hartree) for nkpt= 2 k points:
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kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
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-0.17812 0.29823 0.57302 0.57302
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occupation numbers for kpt# 1
|
|
2.00000 0.00034 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 4.28206 Average Vxc (eV)= -9.81468
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.84687 8.11536 15.59268 15.59268
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.40042438867798E-01
|
|
hartree : 4.47776025132030E-03
|
|
xc : -9.72213811616132E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.56529092849846E-01
|
|
local_psp : 1.91438671114747E-02
|
|
spherical_terms : 3.44951970293495E-01
|
|
internal : -2.12178964717801E+00
|
|
'-kT*entropy' : -8.00144377664445E-03
|
|
total_energy : -2.12979109095465E+00
|
|
total_energy_eV : -5.79545629175752E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.14227435986434E-02
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.56529092849846E-01
|
|
xc_dc : 1.29851411203780E-01
|
|
spherical_terms : 7.51280721602042E-02
|
|
internal : -2.12178964512334E+00
|
|
'-kT*entropy' : -8.00144377664445E-03
|
|
total_energy_dc : -2.12979108889998E+00
|
|
total_energy_dc_eV : -5.79545628616648E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.88407773E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.88407773E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.88407773E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7312E-01 GPa]
|
|
- sigma(1 1)= -1.73115515E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.73115515E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.73115515E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.LDA
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 1 0 1 2
|
|
Spheres core radius: rc_sph= 2.05000000
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=-AA*i/(NN-i)), n=size= 450 , AA= 0.40000 NN= 450.00
|
|
Shapefunction is EXP type: shapef(r)=exp(-(r/sigma)**lambda)
|
|
with sigma= 0.648 and lambda= 2
|
|
Radius for shape functions = 2.05000000
|
|
mmax= 450
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 442 to avoid numerical noise.
|
|
Local potential is in "Vbare" format...
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
3.82644520E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 10, nline: 3, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2.1297601235547 -2.130E+00 2.439E-02 9.745E-02
|
|
ETOT 2 -2.1299160928460 -1.560E-04 3.684E-05 1.309E-02
|
|
ETOT 3 -2.1297957246743 1.204E-04 8.024E-06 4.486E-04
|
|
ETOT 4 -2.1297895479029 6.177E-06 1.449E-07 1.640E-05
|
|
ETOT 5 -2.1297896443322 -9.643E-08 4.896E-08 6.932E-08
|
|
ETOT 6 -2.1297896404446 3.888E-09 9.015E-10 3.480E-10
|
|
ETOT 7 -2.1297896404254 1.920E-11 3.020E-10 1.287E-11
|
|
ETOT 8 -2.1297896404208 4.527E-12 5.765E-12 7.803E-13
|
|
ETOT 9 -2.1297896404208 3.419E-14 1.915E-12 1.836E-14
|
|
ETOT 10 -2.1297896404208 -6.217E-15 3.709E-14 7.267E-16
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.37845380E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.37845380E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.37845380E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 10 was not enough SCF cycles to converge;
|
|
maximum residual= 3.709E-14 exceeds tolwfr= 1.000E-16
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -6.217E-15, res2: 7.267E-16, residm: 3.709E-14, diffor: null, }
|
|
etotal : -2.12978964E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.59992160E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -5.37845380E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -5.37845380E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.37845380E-06, ]
|
|
pressure_GPa: 1.5824E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.05000 1.00717507
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.060602065122579
|
|
Compensation charge over fine fft grid = -0.060606749209637
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
0.17957 0.00000 0.00000 0.00000 -0.00570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.03269 0.00000 0.00000 0.00000 -0.00499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.03269 0.00000 0.00000 0.00000 -0.00499 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.03269 0.00000 0.00000 0.00000 -0.00499 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00570 0.00000 0.00000 0.00000 -0.44950 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00499 0.00000 0.00000 0.00000 -0.05471 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00499 0.00000 0.00000 0.00000 -0.05471 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00499 0.00000 0.00000 0.00000 -0.05471 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06756 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06756 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06757 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06756 ...
|
|
... only 12 components have been written...
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
4.88631 0.00000 0.00000 0.00000 -0.15520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.88966 0.00000 0.00000 0.00000 -0.13582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.88966 0.00000 0.00000 0.00000 -0.13582 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.88966 0.00000 0.00000 0.00000 -0.13582 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.15520 0.00000 0.00000 0.00000 -12.23146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.13582 0.00000 0.00000 0.00000 -1.48865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.13582 0.00000 0.00000 0.00000 -1.48865 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.13582 0.00000 0.00000 0.00000 -1.48865 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.83838 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.83838 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.83874 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.83838 ...
|
|
... only 12 components have been written...
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.36829 0.00000 0.00000 0.00000 -0.02017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.74989 0.00000 0.00000 0.00000 -0.02727 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.74989 0.00000 0.00000 0.00000 -0.02727 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.74989 0.00000 0.00000 0.00000 -0.02727 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.02017 0.00000 0.00000 0.00000 0.00095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.02727 0.00000 0.00000 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02727 0.00000 0.00000 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02727 0.00000 0.00000 0.00000 0.00119 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03428 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03428 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01393 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03428 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.725E-16; max= 37.086E-15
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t62o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15999 Average Vxc (hartree)= -0.35924
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.17550 0.30086 0.57564 0.57564
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00034 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 4.35361 Average Vxc (eV)= -9.77535
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-4.77555 8.18691 15.66393 15.66393
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.39963446309749E-01
|
|
hartree : 4.47715248794674E-03
|
|
xc : -9.47399269206170E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.48670105168546E-01
|
|
local_psp : 2.54744245967518E-02
|
|
spherical_terms : 3.21746903279720E-01
|
|
internal : -2.12178820229927E+00
|
|
'-kT*entropy' : -8.00144031070548E-03
|
|
total_energy : -2.12978964260997E+00
|
|
total_energy_eV : -5.79545235061122E+01
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.93011593903130E-02
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.48670105168546E-01
|
|
xc_dc : 1.27793068089071E-01
|
|
spherical_terms : 7.71684321777645E-02
|
|
internal : -2.12178820011012E+00
|
|
'-kT*entropy' : -8.00144031070548E-03
|
|
total_energy_dc : -2.12978964042082E+00
|
|
total_energy_dc_eV : -5.79545234465423E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.37845380E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.37845380E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.37845380E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.5824E-01 GPa]
|
|
- sigma(1 1)= -1.58239547E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.58239547E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.58239547E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
|
|
amu 2.69815390E+01
|
|
ecut 1.00000000E+01 Hartree
|
|
enunit 2
|
|
etotal1 -2.1297910889E+00
|
|
etotal2 -2.1297896404E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
intxc 1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
|
|
1.00000000E+00 2.00000000E+00 2.00000000E+00
|
|
kptnrm 4.00000000E+00
|
|
kptopt 0
|
|
P mkmem 2
|
|
natom 1
|
|
nband 4
|
|
ndtset 2
|
|
ngfft 16 16 16
|
|
ngfftdg 20 20 20
|
|
nkpt 2
|
|
nline 3
|
|
nstep 10
|
|
nsym 24
|
|
ntypat 1
|
|
occ1 2.000000 0.000344 0.000000 0.000000
|
|
2.000036 1.333018 0.000164 0.000000
|
|
occ2 2.000000 0.000344 0.000000 0.000000
|
|
2.000036 1.333018 0.000164 0.000000
|
|
occopt 4
|
|
pawecutdg 1.50000000E+01 Hartree
|
|
pawmixdg 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 216
|
|
strten1 -5.8840777318E-06 -5.8840777318E-06 -5.8840777318E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -5.3784537987E-06 -5.3784537987E-06 -5.3784537987E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
|
|
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
|
|
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
|
|
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
|
|
tolwfr 1.00000000E-16
|
|
tsmear 5.00000000E-02 Hartree
|
|
typat 1
|
|
usexcnhat1 -1
|
|
usexcnhat2 1
|
|
useylm 1
|
|
wtk 0.25000 0.75000
|
|
znucl 13.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.8 wall= 0.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 4 WARNINGs and 3 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 0.8 wall= 0.9
|